7YDF

Crystal structure of human SARS2 catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 31 1 2
Unit cell lengths	89.850, 89.850, 86.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.920 - 2.800
R-factor	0.2905
Rwork	0.289
R-free	0.33250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wle
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.920	44.920	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.170	0.080	2.572
Rmeas	0.180	0.086	2.713
Rpim	0.059	0.029	0.859
Total number of observations		2908	14262
Number of reflections	18615	341	1446
<I/σ(I)>	8.3	21.8	1
Completeness [%]	97.6	99.1	100
Redundancy	9.6	8.5	9.9
CC(1/2)	0.997	0.997	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Na citrate, PEG4000